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首页> 外文会议>Structure-Property Relationships of Oxide Surfaces and Interfaces II >Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO_4 and rutile TiO_2
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Adsorption of water molecules on the surface of photo-catalyst: a first principles theoretical comparison between InVO_4 and rutile TiO_2

机译：水分子在光催化剂表面的吸附：InVO_4和金红石TiO_2之间的第一原理理论比较

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摘要

The adsorption process of water molecules on the surface of InVO_4 has been investigated via first principles molecular dynamics simulations and compared with that of the well-known rutile TiO_2. We have found that the surface of InVO_4 shows a remarked chemical reactivity whenever comes in contact with water and H_2O molecules are often adsorbed dissociatively on its surface. The reaction proceeds spontaneously in a way similar to the case of TiO_2 and does not require the overcoming of an activation energy barrier. The peculiar atomic connectivity of the InVO_4 bulk crystal structure and the changes at the catalyst surface induced by the water adsorption are discussed and compared with the TiO_2 system.
机译：通过第一性原理分子动力学模拟研究了水分子在InVO_4表面的吸附过程，并与著名的金红石型TiO_2进行了比较。我们发现，InVO_4的表面在与水接触时表现出显着的化学反应性，并且H_2O分子经常解离地吸附在其表面上。该反应以类似于TiO_2的情况自发进行，并且不需要克服活化能垒。讨论了InVO_4体晶体结构的独特原子连通性以及水吸附引起的催化剂表面变化，并将其与TiO_2体系进行了比较。

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